MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03398229

Type: Neutral
Formula: C₁₉H₂₁N₃

SMILES:

[nH]1c-2c(CCc3c-2[nH]nc3)c2cc(ccc12)C1CCCCC1

InChI:

InChI=1/C19H21N3/c1-2-4-12(5-3-1)13-7-9-17-16(10-13)15-8-6-14-11-20-22-18(14)19(15)21-17/h7,9-12,21H,1-6,8H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8543 kcal/mol

Physical Properties
Molecular Weight: 291.398 g/mol	logS: -5.64168	SlogP: 4.70424	Reactive groups: 0

Topological Properties
Globularity: 0.0494276	Sterimol/B1: 3.23868	Sterimol/B2: 3.52049	Sterimol/B3: 3.76188
Sterimol/B4: 5.90695	Sterimol/L: 16.8843

Surface and Volume Properties
Accessible surface: 536.33	Positive charged surface: 391.687	Negative charged surface: 139.108	Volume: 294.875
Hydrophobic surface: 457.916	Hydrophilic surface: 78.414

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.